ethyl 2-[(2-oxopropyl)sulfanyl]acetate

• ChemBase ID: 82741
• Molecular Formular: C7H12O3S
• Molecular Mass: 176.23338
• Monoisotopic Mass: 176.05071524
• SMILES: O=C(OCC)CSCC(=O)C
• Canonical SMILES: CCOC(=O)CSCC(=O)C
• InChI: InChI=1S/C7H12O3S/c1-3-10-7(9)5-11-4-6(2)8/h3-5H2,1-2H3
• InChIKey: JFBLCFNTJOTSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-oxopropyl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(2-oxopropyl)sulfanyl]acetate
• Synonyms: ethyl 2-[(2-oxopropyl)thio]acetate

Database IDs

• CAS Number: 64878-05-3
• MDL Number: MFCD00048567
• PubChem SID: 162069860
• PubChem CID: 2779029

CALCULATED PROPERTIES

• Acid pKa: 18.748503
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.38920587
• LogD (pH = 7.4): 0.38920587
• Log P: 0.38920587
• Molar Refractivity: 44.4249 cm^3
• Polarizability: 17.572609 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true